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Formation of 6-Methyl-1, 4-dihydronaphthalene in the Reaction of the p-Tolyl Radical with 1, 3-Butadiene under Single-Collision Conditions. / Parker, Dorian SN; Dangi, Beni B; Kaiser, Ralf I; Jamal, Adeel; Ryazantsev, Mikhail; Morokuma, Keiji.

In: Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory, Vol. 118, No. 51, 2014, p. 12111-12119.

Research output: Contribution to journal › Article

Harvard

Parker, DSN, Dangi, BB, Kaiser, RI, Jamal, A, Ryazantsev, M & Morokuma, K 2014, 'Formation of 6-Methyl-1, 4-dihydronaphthalene in the Reaction of the p-Tolyl Radical with 1, 3-Butadiene under Single-Collision Conditions', Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory, vol. 118, no. 51, pp. 12111-12119. https://doi.org/DOI: 10.1021/jp509990u

APA

Parker, D. SN., Dangi, B. B., Kaiser, R. I., Jamal, A., Ryazantsev, M., & Morokuma, K. (2014). Formation of 6-Methyl-1, 4-dihydronaphthalene in the Reaction of the p-Tolyl Radical with 1, 3-Butadiene under Single-Collision Conditions. Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory, 118(51), 12111-12119. https://doi.org/DOI: 10.1021/jp509990u

Vancouver

Parker DSN, Dangi BB, Kaiser RI, Jamal A, Ryazantsev M, Morokuma K. Formation of 6-Methyl-1, 4-dihydronaphthalene in the Reaction of the p-Tolyl Radical with 1, 3-Butadiene under Single-Collision Conditions. Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory. 2014;118(51):12111-12119. https://doi.org/DOI: 10.1021/jp509990u

Author

Parker, Dorian SN ; Dangi, Beni B ; Kaiser, Ralf I ; Jamal, Adeel ; Ryazantsev, Mikhail ; Morokuma, Keiji. / Formation of 6-Methyl-1, 4-dihydronaphthalene in the Reaction of the p-Tolyl Radical with 1, 3-Butadiene under Single-Collision Conditions. In: Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory. 2014 ; Vol. 118, No. 51. pp. 12111-12119.

BibTeX

@article{b9ed05b2190c48b29290e33dc29623d5,
title = "Formation of 6-Methyl-1, 4-dihydronaphthalene in the Reaction of the p-Tolyl Radical with 1, 3-Butadiene under Single-Collision Conditions",
abstract = "Crossed molecular beam reactions of p-tolyl (C7H7) plus 1,3-butadiene (C4H6), p-tolyl (C7H7) plus 1,3-butadiene-d6 (C4D6), and p-tolyl-d7 (C7D7) plus 1,3-butadiene (C4H6) were carried out under single-collision conditions at collision energies of about 55 kJ mol–1. 6-Methyl-1,4-dihydronaphthalene was identified as the major reaction product formed at fractions of about 94% with the monocyclic isomer (trans-1-p-tolyl-1,3-butadiene) contributing only about 6%. The reaction is initiated by barrierless addition of the p-tolyl radical to the terminal carbon atom of the 1,3-butadiene via a van der Waals complex. The collision complex isomerizes via cyclization to a bicyclic intermediate, which then ejects a hydrogen atom from the bridging carbon to form 6-methyl-1,4-dihydronaphthalene through a tight exit transition state located about 27 kJ mol–1 above the separated products. This is the dominant channel under the present experimental conditions. Alternatively, the collision complex can also undergo hydrogen eject",
author = "Parker, {Dorian SN} and Dangi, {Beni B} and Kaiser, {Ralf I} and Adeel Jamal and Mikhail Ryazantsev and Keiji Morokuma",
year = "2014",
doi = "DOI: 10.1021/jp509990u",
language = "English",
volume = "118",
pages = "12111--12119",
journal = "Journal of Physical Chemistry B",
issn = "1520-6106",
publisher = "American Chemical Society",
number = "51",

}

RIS

TY - JOUR

T1 - Formation of 6-Methyl-1, 4-dihydronaphthalene in the Reaction of the p-Tolyl Radical with 1, 3-Butadiene under Single-Collision Conditions

AU - Parker, Dorian SN

AU - Dangi, Beni B

AU - Kaiser, Ralf I

AU - Jamal, Adeel

AU - Ryazantsev, Mikhail

AU - Morokuma, Keiji

PY - 2014

Y1 - 2014

N2 - Crossed molecular beam reactions of p-tolyl (C7H7) plus 1,3-butadiene (C4H6), p-tolyl (C7H7) plus 1,3-butadiene-d6 (C4D6), and p-tolyl-d7 (C7D7) plus 1,3-butadiene (C4H6) were carried out under single-collision conditions at collision energies of about 55 kJ mol–1. 6-Methyl-1,4-dihydronaphthalene was identified as the major reaction product formed at fractions of about 94% with the monocyclic isomer (trans-1-p-tolyl-1,3-butadiene) contributing only about 6%. The reaction is initiated by barrierless addition of the p-tolyl radical to the terminal carbon atom of the 1,3-butadiene via a van der Waals complex. The collision complex isomerizes via cyclization to a bicyclic intermediate, which then ejects a hydrogen atom from the bridging carbon to form 6-methyl-1,4-dihydronaphthalene through a tight exit transition state located about 27 kJ mol–1 above the separated products. This is the dominant channel under the present experimental conditions. Alternatively, the collision complex can also undergo hydrogen eject

AB - Crossed molecular beam reactions of p-tolyl (C7H7) plus 1,3-butadiene (C4H6), p-tolyl (C7H7) plus 1,3-butadiene-d6 (C4D6), and p-tolyl-d7 (C7D7) plus 1,3-butadiene (C4H6) were carried out under single-collision conditions at collision energies of about 55 kJ mol–1. 6-Methyl-1,4-dihydronaphthalene was identified as the major reaction product formed at fractions of about 94% with the monocyclic isomer (trans-1-p-tolyl-1,3-butadiene) contributing only about 6%. The reaction is initiated by barrierless addition of the p-tolyl radical to the terminal carbon atom of the 1,3-butadiene via a van der Waals complex. The collision complex isomerizes via cyclization to a bicyclic intermediate, which then ejects a hydrogen atom from the bridging carbon to form 6-methyl-1,4-dihydronaphthalene through a tight exit transition state located about 27 kJ mol–1 above the separated products. This is the dominant channel under the present experimental conditions. Alternatively, the collision complex can also undergo hydrogen eject

U2 - DOI: 10.1021/jp509990u

DO - DOI: 10.1021/jp509990u

M3 - Article

VL - 118

SP - 12111

EP - 12119

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

SN - 1520-6106

IS - 51

ER -

ID: 5781076